78 lines
1.7 KiB
Perl
Executable File
78 lines
1.7 KiB
Perl
Executable File
# Al2O3 crystal, qeq on, minimizes, then calculates elastic constants
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variable T_depart equal 300
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variable dt equal 0.0002
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#Constante
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variable rac3 equal sqrt(3.0)
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variable rac1_2 equal sqrt(0.5)
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variable rac3_2 equal sqrt(1.5)
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#Structure
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variable a equal 4.05
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variable nx equal 10
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variable ny equal 7
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variable nz equal 4
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variable bx equal ${a}*${nx}*${rac1_2}
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variable by equal ${a}*${ny}*${rac3_2}
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variable bz equal ${a}*${nz}*${rac3}
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# =======================================================================
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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lattice sc 1.0
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region box_vide prism 0 ${bx} 0 ${by} 0 ${bz} 0.0 0.0 0.0
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create_box 1 box_vide
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# Aluminium atoms z = [111]
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lattice custom ${a} a1 ${rac1_2} 0.0 0.0 &
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a2 0.0 ${rac3_2} 0.0 &
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a3 0.0 0.0 ${rac3} &
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basis 0.0 0.0 0.0 &
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basis 0.5 0.5 0.0 &
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basis 0.5 0.166666667 0.33333 &
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basis 0.0 0.666666667 0.33333 &
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basis 0.0 0.333333333 0.66667 &
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basis 0.5 0.833333333 0.66667
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create_atoms 1 region box_vide
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mass 1 26.98
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velocity all create ${T_depart} 277387
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pair_style smtbq
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pair_coeff * * ffield.smtbq.Al Al
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neighbor 0.5 bin
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neigh_modify every 20 delay 0 check yes
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timestep ${dt}
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thermo_style custom step temp press pe ke etotal lx ly lz vol
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thermo_modify flush yes
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thermo 1
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#dump 5 all custom 1 box_Al.lammpstrj id type q x y z
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fix 3 all nve
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run 10
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unfix 3
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#thermo 15
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fix 1 all box/relax tri 0.0 vmax 0.001
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minimize 1.0e-8 1.0e-10 1000 10000
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unfix 1
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thermo 1
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fix 3 all nve
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run 10
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